N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid

C30H36ClF3N6O3S — CID 87627271

IUPACN-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCCN1CCC(CNc2ccc(-n3nc(C4CC4)c4c3-c3sc(NC(C)=O)nc3CC4)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35ClN6OS.C2HF3O2/c1-3-12-34-13-10-18(11-14-34)16-30-20-6-9-24(22(29)15-20)35-26-21(25(33-35)19-4-5-19)7-8-23-27(26)37-28(32-23)31-17(2)36;3-2(4,5)1(6)7/h6,9,15,18-19,30H,3-5,7-8,10-14,16H2,1-2H3,(H,31,32,36);(H,6,7)
InChIKeySECRNBPEYUICNW-UHFFFAOYSA-N
MW653.17 g/mol
LogP6.75
Rot. Bonds8

About N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid

N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87627271) has the molecular formula C30H36ClF3N6O3S and a molecular weight of 653.17 g/mol. Its IUPAC name is N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87627271
Molecular FormulaC30H36ClF3N6O3S
Molecular Weight653.17 g/mol
Exact Mass652.22
IUPAC NameN-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCCN1CCC(CNc2ccc(-n3nc(C4CC4)c4c3-c3sc(NC(C)=O)nc3CC4)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35ClN6OS.C2HF3O2/c1-3-12-34-13-10-18(11-14-34)16-30-20-6-9-24(22(29)15-20)35-26-21(25(33-35)19-4-5-19)7-8-23-27(26)37-28(32-23)31-17(2)36;3-2(4,5)1(6)7/h6,9,15,18-19,30H,3-5,7-8,10-14,16H2,1-2H3,(H,31,32,36);(H,6,7)
InChIKeySECRNBPEYUICNW-UHFFFAOYSA-N
XLogP6.75
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.17
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid (CID 87627271) is N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid is CCCN1CCC(CNc2ccc(-n3nc(C4CC4)c4c3-c3sc(NC(C)=O)nc3CC4)c(Cl)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SECRNBPEYUICNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6OS.C2HF3O2/c1-3-12-34-13-10-18(11-14-34)16-30-20-6-9-24(22(29)15-20)35-26-21(25(33-35)19-4-5-19)7-8-23-27(26)37-28(32-23)31-17(2)36;3-2(4,5)1(6)7/h6,9,15,18-19,30H,3-5,7-8,10-14,16H2,1-2H3,(H,31,32,36);(H,6,7).
What are the key properties of N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 653.17 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-[(1-propylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87627271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).